6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one

C13H14ClNO3 — CID 171862869

IUPAC6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C(O)C(O)CCl)ccc2[nH]1
InChIInChI=1S/C13H14ClNO3/c1-7-4-11(16)9-5-8(2-3-10(9)15-7)13(18)12(17)6-14/h2-5,12-13,17-18H,6H2,1H3,(H,15,16)
InChIKeyIGISCLLGHBHUTG-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.47
Rot. Bonds3

About 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one

6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one (PubChem CID 171862869) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
PubChem CID171862869
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(C(O)C(O)CCl)ccc2[nH]1
InChIInChI=1S/C13H14ClNO3/c1-7-4-11(16)9-5-8(2-3-10(9)15-7)13(18)12(17)6-14/h2-5,12-13,17-18H,6H2,1H3,(H,15,16)
InChIKeyIGISCLLGHBHUTG-UHFFFAOYSA-N
XLogP1.47
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
CID 168640525
6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
CID 171862263
methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
CID 171896381
6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
CID 170468512
3-chloro-1-(3-methyl-2H-indazol-6-yl)propane-1,2-diol
CID 171862235
4-(3-chloro-1,2-dihydroxypropyl)-2-methylbenzaldehyde
CID 171861974
6-(3-chloro-1,2-dihydroxypropyl)-2H-isoquinolin-3-one
CID 171862826
4-iodoaniline;6-iodo-2-methyl-1H-quinolin-4-one
CID 68780891
4-(2,4-dioxo-1H-quinazolin-6-yl)-3,4-dihydroxybutanamide
CID 171899993
propyl 2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 7109613
2-methyl-6-(3-sulfanylprop-1-enyl)-1H-quinolin-4-one
CID 169455964
1-[4-(3-chloro-1,2-dihydroxypropyl)-2-hydroxyphenyl]ethanone
CID 171862332

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one (CID 171862869) is 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one is Cc1cc(=O)c2cc(C(O)C(O)CCl)ccc2[nH]1.
What is the InChIKey of 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one?
The InChIKey is IGISCLLGHBHUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-7-4-11(16)9-5-8(2-3-10(9)15-7)13(18)12(17)6-14/h2-5,12-13,17-18H,6H2,1H3,(H,15,16).
What are the key properties of 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one?
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one has a molecular weight of 267.71 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 171862869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).